2-[4-({4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 332758
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: c12CN(C/C(=C/c3ccccc3)/C)CCOc1ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H35N3O2/c1-22(17-23-5-3-2-4-6-23)19-29-14-16-31-26-8-7-24(18-25(26)21-29)20-28-11-9-27(10-12-28)13-15-30/h2-8,17-18,30H,9-16,19-21H2,1H3/b22-17+
• InChIKey: YRSVSMUHSKWTDK-OQKWZONESA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-[4-({4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.407791
• LogD (pH = 7.4): 2.0424144
• Log P: 3.2616107
• 摩尔折射率: 129.1932 cm^3
• 极化性: 49.988235 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -1.66
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7